Pelabresib monohydrateProduct ingredient for Pelabresib anhydrous
- Name
- Pelabresib monohydrate
- Drug Entry
- Pelabresib anhydrous
- Accession Number
- DBSALT003271
- Structure
Structure for Pelabresib monohydrate (DBSALT003271)
- Synonyms
- 2-((4S)-6-(4-CHLOROPHENYL)-1-METHYL-4H-BENZO(C)ISOXAZOLO(4,5-E)AZEPIN-4-YL)ACETAMIDE MONOHYDRATE / 2-((4S)-6-(4-chlorophenyl)-1-methyl-4H-benzo[c]isoxazolo[4,5-e]azepin-4-yl) acetamide monohydrate / 2-((4S)-6-(4-CHLOROPHENYL)-1-METHYL-4H-ISOXAZOLO(5,4-D)(2)BENZAZEPIN-4-YL)ACETAMIDE MONOHYDRATE / 4H-ISOXAZOLO(5,4-D)(2)BENZAZEPINE-4-ACETAMIDE, 6-(4-CHLOROPHENYL)-1-METHYL-, HYDRATE (1:1), (4S)-
- External IDs
- CPI-0610
- UNII
- 306QR91I9R
- CAS Number
- 1845726-14-8
- Weight
- Average: 383.83
Monoisotopic: 383.1036692 - Chemical Formula
- C20H18ClN3O3
- InChI Key
- LXMGXMQQJNULPR-NTISSMGPSA-N
- InChI
- InChI=1S/C20H16ClN3O2.H2O/c1-11-18-14-4-2-3-5-15(14)19(12-6-8-13(21)9-7-12)23-16(10-17(22)25)20(18)26-24-11;/h2-9,16H,10H2,1H3,(H2,22,25);1H2/t16-;/m0./s1
- IUPAC Name
- 2-[(7S)-9-(4-chlorophenyl)-3-methyl-5-oxa-4,8-diazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),2(6),3,8,11,13-hexaen-7-yl]acetamide hydrate
- SMILES
- O.CC1=NOC2=C1C1=C(C=CC=C1)C(=N[C@H]2CC(N)=O)C1=CC=C(Cl)C=C1
- External Links
- ChemSpider
- 81367632
- Predicted Properties
Property Value Source logP 3.06 Chemaxon pKa (Strongest Acidic) 15.49 Chemaxon pKa (Strongest Basic) 3.64 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 81.48 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 100.27 m3·mol-1 Chemaxon Polarizability 37.75 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon